dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate

C22H16N2O5 — CID 988016

IUPACdimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3cnn2c1C(=O)c1ccccc1
InChIInChI=1S/C22H16N2O5/c1-28-21(26)16-17(22(27)29-2)19(20(25)13-8-4-3-5-9-13)24-18(16)15-11-7-6-10-14(15)12-23-24/h3-12H,1-2H3
InChIKeyVHFRXOFDQYKSJZ-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.29
Rot. Bonds4

About dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate

dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate (PubChem CID 988016) has the molecular formula C22H16N2O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
PubChem CID988016
Molecular FormulaC22H16N2O5
Molecular Weight388.38 g/mol
Exact Mass388.11
IUPAC Namedimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2c3ccccc3cnn2c1C(=O)c1ccccc1
InChIInChI=1S/C22H16N2O5/c1-28-21(26)16-17(22(27)29-2)19(20(25)13-8-4-3-5-9-13)24-18(16)15-11-7-6-10-14(15)12-23-24/h3-12H,1-2H3
InChIKeyVHFRXOFDQYKSJZ-UHFFFAOYSA-N
XLogP3.29
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate (CID 988016) is dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2c3ccccc3cnn2c1C(=O)c1ccccc1.
What is the InChIKey of dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate?
The InChIKey is VHFRXOFDQYKSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5/c1-28-21(26)16-17(22(27)29-2)19(20(25)13-8-4-3-5-9-13)24-18(16)15-11-7-6-10-14(15)12-23-24/h3-12H,1-2H3.
What are the key properties of dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate?
dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoylpyrrolo[2,1-a]phthalazine-1,2-dicarboxylate is sourced from PubChem (CID 988016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).